CID 22041346

1-isothiocyanato-3-(propan-2-yl)benzene

Structural Information

Molecular Formula
C10H11NS
SMILES
CC(C)C1=CC(=CC=C1)N=C=S
InChI
InChI=1S/C10H11NS/c1-8(2)9-4-3-5-10(6-9)11-7-12/h3-6,8H,1-2H3
InChIKey
DEJVUVMZSJGRSF-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

177.06122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 136.1
[M+Na]+ 200.050438 144.2
[M-H]- 176.053944 141.5
[M+NH4]+ 195.095043 157.4
[M+K]+ 216.024378 141.1
[M+H-H2O]+ 160.058480 130.0
[M+HCOO]- 222.059421 156.8
[M+CH3COO]- 236.075071 185.2
[M+Na-2H]- 198.035886 139.4
[M]+ 177.06067142 137.9
[M]- 177.06176858 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe